| SpectraBase Compound ID | It7j5gg46I9 |
|---|---|
| InChI | InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 |
| InChIKey | WDZCUPBHRAEYDL-GZAUEHORSA-N |
| Mol Weight | 877.0 g/mol |
| Molecular Formula | C47H64N4O12 |
| Exact Mass | 876.452074 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HqMJUPTNaxa |
|---|---|
| Name | Rifapentine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 876.452073505 u |
| Formula | C47H64N4O12 |
| InChI | InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 |
| InChIKey | WDZCUPBHRAEYDL-GZAUEHORSA-N |
| Molecular Weight | 877.045 g/mol |
| SMILES | C=12C=3O[C@@](C2=O)(O\C=C\[C@@]([C@]([C@]([C@@]([C@@]([C@@]([C@@](O)([C@](\C=C\C=C/(C(NC=2C(=C(C1C(C2O)=C(O)C3C)O)\C=N\N1CCN(CC1)C1CCCC1)=O)C)(C)[H])[H])(C)[H])(O)[H])(C)[H])(OC(=O)C)[H])(C)[H])(OC)[H])C |